REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ivl_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAT LSVTPGNSVS IScRASQSIG NRLFWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDLAVYFcQQ VSEWPFTFGG DATA SEQUENCE GTKLEIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.260 176.300 -0.067 0.000 2.045 1 D CA 0.000 53.942 54.000 -0.096 0.000 0.868 1 D CB 0.000 40.728 40.800 -0.119 0.000 0.688 2 I N 1.776 122.307 120.570 -0.066 0.000 2.556 2 I HA 0.096 4.267 4.170 0.001 0.000 0.284 2 I C 0.600 176.687 176.117 -0.049 0.000 1.114 2 I CA 0.338 61.612 61.300 -0.043 0.000 1.418 2 I CB 0.544 38.521 38.000 -0.038 0.000 1.394 2 I HN 0.163 nan 8.210 nan 0.000 0.552 3 E N 6.034 126.217 120.200 -0.028 0.000 2.179 3 E HA 0.513 4.864 4.350 0.001 0.000 0.275 3 E C -1.299 175.294 176.600 -0.011 0.000 0.945 3 E CA -0.886 55.501 56.400 -0.021 0.000 0.792 3 E CB 2.080 31.773 29.700 -0.011 0.000 1.125 3 E HN 0.222 nan 8.360 nan 0.000 0.397 4 L N 2.501 123.716 121.223 -0.013 0.000 2.319 4 L HA 0.330 4.671 4.340 0.001 0.000 0.281 4 L C -0.458 176.428 176.870 0.026 0.000 1.005 4 L CA -0.410 54.425 54.840 -0.007 0.000 0.828 4 L CB 1.491 43.517 42.059 -0.054 0.000 1.227 4 L HN 0.503 nan 8.230 nan 0.000 0.415 5 T N 3.325 117.909 114.554 0.050 0.000 2.756 5 T HA 0.507 4.857 4.350 0.001 0.000 0.290 5 T C 0.024 174.783 174.700 0.099 0.000 0.985 5 T CA -0.570 61.570 62.100 0.066 0.000 0.955 5 T CB 1.114 70.019 68.868 0.061 0.000 0.930 5 T HN 0.416 nan 8.240 nan 0.000 0.451 6 Q N 1.545 121.414 119.800 0.115 0.000 2.227 6 Q HA 0.698 5.038 4.340 0.001 0.000 0.245 6 Q C -0.352 175.734 176.000 0.145 0.000 0.926 6 Q CA -0.696 55.207 55.803 0.167 0.000 0.895 6 Q CB 1.692 30.555 28.738 0.208 0.000 1.230 6 Q HN 0.607 nan 8.270 nan 0.000 0.450 7 S N 1.126 116.923 115.700 0.161 0.000 2.543 7 S HA 0.557 5.027 4.470 0.001 0.000 0.271 7 S C -2.643 172.029 174.600 0.120 0.000 1.148 7 S CA -1.246 57.026 58.200 0.120 0.000 0.914 7 S CB 1.469 64.727 63.200 0.096 0.000 1.096 7 S HN 0.399 nan 8.310 nan 0.000 0.471 8 P HA 0.440 nan 4.420 nan 0.000 0.312 8 P C 0.431 177.789 177.300 0.096 0.000 1.308 8 P CA -0.291 62.857 63.100 0.080 0.000 0.743 8 P CB 0.685 32.420 31.700 0.059 0.000 1.364 9 A N -0.309 122.559 122.820 0.080 0.000 1.855 9 A HA 0.125 4.446 4.320 0.001 0.000 0.213 9 A C 1.195 178.833 177.584 0.090 0.000 1.195 9 A CA 2.020 54.107 52.037 0.084 0.000 0.610 9 A CB -1.347 17.690 19.000 0.062 0.000 0.837 9 A HN 0.724 nan 8.150 nan 0.000 0.444 10 T N -2.322 112.276 114.554 0.073 0.000 2.906 10 T HA 0.652 5.003 4.350 0.001 0.000 0.295 10 T C -0.734 174.002 174.700 0.059 0.000 1.075 10 T CA -0.249 61.894 62.100 0.073 0.000 1.005 10 T CB 1.433 70.336 68.868 0.059 0.000 1.136 10 T HN 1.019 nan 8.240 nan 0.000 0.498 11 L N -1.284 119.974 121.223 0.057 0.000 2.518 11 L HA 0.906 5.247 4.340 0.001 0.000 0.257 11 L C -1.441 175.449 176.870 0.033 0.000 0.980 11 L CA -0.948 53.914 54.840 0.037 0.000 0.837 11 L CB 2.131 44.205 42.059 0.024 0.000 1.410 11 L HN 0.720 nan 8.230 nan 0.000 0.410 12 S N 1.480 117.192 115.700 0.021 0.000 2.521 12 S HA 0.915 5.385 4.470 0.001 0.000 0.295 12 S C -0.463 174.140 174.600 0.005 0.000 1.098 12 S CA -0.492 57.719 58.200 0.018 0.000 0.999 12 S CB 2.068 65.279 63.200 0.019 0.000 1.034 12 S HN 0.860 nan 8.310 nan 0.000 0.483 13 V N -0.654 119.260 119.914 0.001 0.000 3.202 13 V HA 0.857 4.978 4.120 0.001 0.000 0.306 13 V C -0.150 175.941 176.094 -0.006 0.000 1.283 13 V CA -1.178 61.117 62.300 -0.010 0.000 1.065 13 V CB 1.272 33.080 31.823 -0.025 0.000 1.079 13 V HN 0.870 nan 8.190 nan 0.000 0.448 14 T N -1.327 113.220 114.554 -0.011 0.000 2.912 14 T HA 0.759 5.109 4.350 0.001 0.000 0.280 14 T C -2.870 171.820 174.700 -0.017 0.000 0.989 14 T CA -2.116 59.979 62.100 -0.009 0.000 0.995 14 T CB 1.297 70.160 68.868 -0.009 0.000 1.077 14 T HN 0.697 nan 8.240 nan 0.000 0.531 15 P HA 0.412 nan 4.420 nan 0.000 0.271 15 P C 1.070 178.352 177.300 -0.030 0.000 1.218 15 P CA 0.693 63.781 63.100 -0.021 0.000 0.780 15 P CB 0.474 32.167 31.700 -0.012 0.000 0.901 16 G N 1.205 109.979 108.800 -0.043 0.000 2.254 16 G HA2 -0.214 3.747 3.960 0.001 0.000 0.225 16 G HA3 -0.214 3.747 3.960 0.001 0.000 0.225 16 G C 0.425 175.291 174.900 -0.056 0.000 1.003 16 G CA -0.267 44.805 45.100 -0.047 0.000 0.622 16 G HN 0.554 nan 8.290 nan 0.000 0.507 17 N N 0.504 119.170 118.700 -0.056 0.000 2.347 17 N HA 0.612 5.353 4.740 0.001 0.000 0.253 17 N C 0.170 175.627 175.510 -0.087 0.000 1.274 17 N CA 0.587 53.600 53.050 -0.062 0.000 0.941 17 N CB 0.774 39.230 38.487 -0.051 0.000 1.200 17 N HN 0.233 nan 8.380 nan 0.000 0.514 18 S N -0.586 115.061 115.700 -0.088 0.000 2.593 18 S HA 0.717 5.188 4.470 0.001 0.000 0.297 18 S C -0.946 173.587 174.600 -0.113 0.000 1.112 18 S CA -0.780 57.353 58.200 -0.113 0.000 1.043 18 S CB 1.095 64.235 63.200 -0.100 0.000 1.054 18 S HN 0.376 nan 8.310 nan 0.000 0.516 19 V N -0.284 119.542 119.914 -0.147 0.000 2.971 19 V HA 0.885 5.006 4.120 0.001 0.000 0.309 19 V C -0.783 175.212 176.094 -0.165 0.000 1.130 19 V CA -0.571 61.646 62.300 -0.139 0.000 0.964 19 V CB 1.923 33.657 31.823 -0.150 0.000 1.029 19 V HN 0.674 nan 8.190 nan 0.000 0.427 20 S N 3.731 119.353 115.700 -0.130 0.000 2.521 20 S HA 0.814 5.285 4.470 0.001 0.000 0.295 20 S C -0.674 173.864 174.600 -0.105 0.000 1.098 20 S CA -0.495 57.624 58.200 -0.135 0.000 0.999 20 S CB 1.409 64.557 63.200 -0.086 0.000 1.034 20 S HN 0.754 nan 8.310 nan 0.000 0.483 21 I N 2.051 122.534 120.570 -0.144 0.000 2.465 21 I HA 0.446 4.617 4.170 0.001 0.000 0.291 21 I C 0.004 176.182 176.117 0.100 0.000 1.014 21 I CA -0.393 60.887 61.300 -0.034 0.000 1.093 21 I CB 2.075 40.031 38.000 -0.073 0.000 1.267 21 I HN 0.521 nan 8.210 nan 0.000 0.431 22 S N 5.076 120.911 115.700 0.226 0.000 2.593 22 S HA 0.647 5.118 4.470 0.001 0.000 0.297 22 S C -1.043 173.812 174.600 0.425 0.000 1.112 22 S CA -0.415 57.965 58.200 0.301 0.000 1.043 22 S CB 1.537 64.842 63.200 0.175 0.000 1.054 22 S HN 0.781 nan 8.310 nan 0.000 0.516 23 c N 5.316 124.178 118.600 0.437 0.000 2.607 23 c HA 0.784 5.355 4.570 0.001 0.000 0.350 23 c C -0.902 173.358 174.090 0.284 0.000 1.101 23 c CA -0.658 55.840 56.329 0.281 0.000 1.282 23 c CB 0.151 42.699 42.510 0.063 0.000 1.825 23 c HN 1.121 nan 8.230 nan 0.000 0.460 24 R N 4.744 125.359 120.500 0.192 0.000 2.562 24 R HA 0.883 5.223 4.340 0.001 0.000 0.298 24 R C -0.615 175.769 176.300 0.140 0.000 0.961 24 R CA -0.249 55.966 56.100 0.191 0.000 0.881 24 R CB 1.563 31.937 30.300 0.122 0.000 1.159 24 R HN 0.871 nan 8.270 nan 0.000 0.450 25 A N 1.679 124.603 122.820 0.174 0.000 2.303 25 A HA 0.349 4.670 4.320 0.001 0.000 0.317 25 A C 0.743 178.374 177.584 0.078 0.000 1.149 25 A CA -0.529 51.571 52.037 0.106 0.000 0.822 25 A CB 1.176 20.258 19.000 0.136 0.000 1.131 25 A HN 0.986 nan 8.150 nan 0.000 0.493 26 S N 0.474 116.200 115.700 0.044 0.000 2.555 26 S HA 0.067 4.538 4.470 0.001 0.000 0.230 26 S C 0.517 175.138 174.600 0.035 0.000 0.978 26 S CA 0.761 58.981 58.200 0.033 0.000 0.934 26 S CB -0.554 62.657 63.200 0.017 0.000 0.766 26 S HN 0.911 nan 8.310 nan 0.000 0.533 27 Q N -0.428 119.400 119.800 0.047 0.000 2.590 27 Q HA 0.513 4.853 4.340 0.001 0.000 0.295 27 Q C -1.138 174.908 176.000 0.076 0.000 0.973 27 Q CA -0.908 54.925 55.803 0.050 0.000 0.768 27 Q CB 0.949 29.709 28.738 0.036 0.000 1.479 27 Q HN 0.000 nan 8.270 nan 0.000 0.419 28 S N 0.717 116.461 115.700 0.073 0.000 2.525 28 S HA 0.170 4.641 4.470 0.001 0.000 0.285 28 S C 0.694 175.361 174.600 0.110 0.000 1.283 28 S CA -0.275 57.985 58.200 0.100 0.000 1.072 28 S CB -0.389 62.855 63.200 0.074 0.000 0.867 28 S HN 0.556 nan 8.310 nan 0.000 0.492 29 I N 2.813 123.482 120.570 0.164 0.000 4.009 29 I HA 0.479 4.650 4.170 0.001 0.000 0.331 29 I C 1.157 177.376 176.117 0.170 0.000 1.462 29 I CA -0.324 61.050 61.300 0.123 0.000 1.117 29 I CB -0.625 37.405 38.000 0.049 0.000 1.091 29 I HN 0.830 nan 8.210 nan 0.000 0.410 30 G N 4.051 112.976 108.800 0.209 0.000 2.596 30 G HA2 -0.428 3.533 3.960 0.001 0.000 0.304 30 G HA3 -0.428 3.533 3.960 0.001 0.000 0.304 30 G C 0.566 175.660 174.900 0.323 0.000 1.189 30 G CA 0.830 46.055 45.100 0.207 0.000 0.986 30 G HN 0.705 nan 8.290 nan 0.000 0.548 31 N N 1.013 119.877 118.700 0.273 0.000 2.214 31 N HA 0.088 4.829 4.740 0.001 0.000 0.214 31 N C 0.870 176.541 175.510 0.268 0.000 1.132 31 N CA 0.097 53.346 53.050 0.332 0.000 0.856 31 N CB 0.159 38.811 38.487 0.276 0.000 1.020 31 N HN 0.655 nan 8.380 nan 0.000 0.509 32 R N 1.024 121.625 120.500 0.169 0.000 4.496 32 R HA 0.213 4.553 4.340 0.001 0.000 0.211 32 R C -0.686 175.512 176.300 -0.169 0.000 1.738 32 R CA -0.174 55.984 56.100 0.096 0.000 1.528 32 R CB 0.017 30.368 30.300 0.085 0.000 1.414 32 R HN 0.172 nan 8.270 nan 0.000 0.812 33 L N 1.728 122.827 121.223 -0.205 0.000 2.385 33 L HA 0.539 4.880 4.340 0.001 0.000 0.273 33 L C -1.379 175.439 176.870 -0.086 0.000 0.990 33 L CA -0.621 53.967 54.840 -0.422 0.000 0.821 33 L CB 1.531 42.982 42.059 -1.014 0.000 1.279 33 L HN 0.121 nan 8.230 nan 0.000 0.412 34 F N 2.731 122.350 119.950 -0.553 0.000 2.492 34 F HA 0.501 5.029 4.527 0.000 0.000 0.327 34 F C -0.439 175.056 175.800 -0.509 0.000 1.079 34 F CA -1.196 56.515 58.000 -0.482 0.000 0.967 34 F CB 1.615 40.334 39.000 -0.467 0.000 1.169 34 F HN 0.404 nan 8.300 nan 0.000 0.472 35 W N 1.800 122.940 121.300 -0.266 0.000 2.666 35 W HA 0.621 5.281 4.660 0.001 0.000 0.334 35 W C -1.328 174.900 176.519 -0.485 0.000 1.051 35 W CA -0.517 56.699 57.345 -0.217 0.000 1.224 35 W CB 1.324 30.715 29.460 -0.115 0.000 1.405 35 W HN 0.264 nan 8.180 nan 0.000 0.513 36 Y N 0.952 121.183 120.300 -0.115 0.000 2.499 36 Y HA 0.341 4.891 4.550 0.001 0.000 0.347 36 Y C -0.045 175.586 175.900 -0.449 0.000 0.987 36 Y CA -1.357 56.492 58.100 -0.419 0.000 1.044 36 Y CB 2.142 40.056 38.460 -0.910 0.000 1.245 36 Y HN 0.306 nan 8.280 nan 0.000 0.461 37 Q N 2.365 122.025 119.800 -0.233 0.000 2.274 37 Q HA 0.442 4.783 4.340 0.001 0.000 0.260 37 Q C -1.448 174.417 176.000 -0.225 0.000 0.974 37 Q CA -0.840 54.720 55.803 -0.404 0.000 0.876 37 Q CB 1.768 30.280 28.738 -0.378 0.000 1.297 37 Q HN 0.785 nan 8.270 nan 0.000 0.446 38 Q N 3.298 122.991 119.800 -0.177 0.000 2.295 38 Q HA 0.328 4.669 4.340 0.001 0.000 0.259 38 Q C -1.494 174.470 176.000 -0.060 0.000 0.966 38 Q CA -0.547 55.243 55.803 -0.022 0.000 0.763 38 Q CB 1.399 30.241 28.738 0.173 0.000 1.283 38 Q HN 0.548 nan 8.270 nan 0.000 0.445 39 K N 0.956 121.324 120.400 -0.053 0.000 2.098 39 K HA 0.391 4.712 4.320 0.001 0.000 0.244 39 K C -0.087 176.490 176.600 -0.039 0.000 1.014 39 K CA -0.553 55.712 56.287 -0.037 0.000 0.917 39 K CB 0.991 33.485 32.500 -0.011 0.000 1.072 39 K HN 0.694 nan 8.250 nan 0.000 0.477 40 S N 1.159 116.829 115.700 -0.050 0.000 2.564 40 S HA 0.047 4.518 4.470 0.001 0.000 0.278 40 S C 0.166 174.681 174.600 -0.141 0.000 1.333 40 S CA -0.495 57.605 58.200 -0.167 0.000 1.048 40 S CB 0.116 63.203 63.200 -0.188 0.000 0.900 40 S HN 0.801 nan 8.310 nan 0.000 0.505 41 H N -0.878 118.193 119.070 0.001 0.000 2.899 41 H HA -0.118 4.439 4.556 0.001 0.000 0.282 41 H C -0.369 174.960 175.328 0.001 0.000 1.198 41 H CA 1.406 57.454 56.048 -0.001 0.000 1.140 41 H CB -1.867 27.895 29.762 0.001 0.000 1.317 41 H HN 0.858 nan 8.280 nan 0.000 0.375 42 E N -0.058 120.160 120.200 0.030 0.000 2.343 42 E HA 0.472 4.823 4.350 0.001 0.000 0.270 42 E C -0.181 176.430 176.600 0.018 0.000 0.895 42 E CA -0.736 55.685 56.400 0.034 0.000 0.767 42 E CB 1.905 31.622 29.700 0.028 0.000 1.248 42 E HN 0.056 nan 8.360 nan 0.000 0.440 43 S N 2.086 117.802 115.700 0.026 0.000 2.584 43 S HA 0.203 4.674 4.470 0.001 0.000 0.270 43 S C -2.225 172.402 174.600 0.046 0.000 1.346 43 S CA -0.963 57.255 58.200 0.030 0.000 1.018 43 S CB -0.007 63.213 63.200 0.034 0.000 0.899 43 S HN 0.308 nan 8.310 nan 0.000 0.542 44 P HA 0.232 nan 4.420 nan 0.000 0.269 44 P C -0.555 176.825 177.300 0.133 0.000 1.209 44 P CA -0.251 62.919 63.100 0.118 0.000 0.776 44 P CB 0.406 32.196 31.700 0.149 0.000 0.876 45 R N 2.850 123.408 120.500 0.097 0.000 2.494 45 R HA 0.508 4.849 4.340 0.001 0.000 0.305 45 R C -1.178 175.122 176.300 0.001 0.000 0.959 45 R CA -0.977 55.150 56.100 0.045 0.000 0.864 45 R CB 0.591 30.864 30.300 -0.044 0.000 1.159 45 R HN 0.310 nan 8.270 nan 0.000 0.446 46 L N 5.663 126.849 121.223 -0.062 0.000 2.319 46 L HA 0.219 4.560 4.340 0.001 0.000 0.280 46 L C -0.204 176.479 176.870 -0.312 0.000 1.099 46 L CA 0.289 54.918 54.840 -0.352 0.000 0.828 46 L CB 0.968 42.835 42.059 -0.320 0.000 1.150 46 L HN 0.916 nan 8.230 nan 0.000 0.442 47 L N 4.982 125.994 121.223 -0.351 0.000 2.362 47 L HA 0.328 4.669 4.340 0.001 0.000 0.204 47 L C -0.123 176.604 176.870 -0.238 0.000 1.060 47 L CA 0.219 54.872 54.840 -0.312 0.000 0.827 47 L CB 0.183 42.041 42.059 -0.336 0.000 1.027 47 L HN 0.470 nan 8.230 nan 0.000 0.474 48 I N 0.006 120.437 120.570 -0.232 0.000 2.656 48 I HA 0.211 4.382 4.170 0.001 0.000 0.292 48 I C -0.722 175.150 176.117 -0.409 0.000 1.144 48 I CA -0.376 60.814 61.300 -0.184 0.000 1.038 48 I CB 2.165 40.176 38.000 0.019 0.000 1.244 48 I HN 0.000 nan 8.210 nan 0.000 0.420 49 K N 4.805 124.898 120.400 -0.511 0.000 2.316 49 K HA 0.587 4.908 4.320 0.001 0.000 0.251 49 K C -1.163 175.092 176.600 -0.575 0.000 0.934 49 K CA -0.672 54.975 56.287 -1.068 0.000 0.802 49 K CB 1.304 33.183 32.500 -1.035 0.000 1.171 49 K HN 0.428 nan 8.250 nan 0.000 0.426 50 Y N 1.330 121.378 120.300 -0.420 0.000 3.234 50 Y HA -0.337 4.214 4.550 0.002 0.000 0.207 50 Y C 1.009 176.921 175.900 0.021 0.000 1.316 50 Y CA 1.047 59.117 58.100 -0.050 0.000 1.309 50 Y CB -2.472 35.969 38.460 -0.032 0.000 1.408 50 Y HN 1.106 nan 8.280 nan 0.000 0.544 51 A N -1.679 121.189 122.820 0.080 0.000 2.617 51 A HA -0.384 3.937 4.320 0.001 0.000 0.236 51 A C 1.699 179.424 177.584 0.234 0.000 0.551 51 A CA 2.804 54.988 52.037 0.246 0.000 1.144 51 A CB -2.072 17.164 19.000 0.394 0.000 1.384 51 A HN 1.678 nan 8.150 nan 0.000 0.694 52 S N -1.050 114.738 115.700 0.147 0.000 2.787 52 S HA 0.402 4.872 4.470 0.001 0.000 0.255 52 S C 0.129 174.757 174.600 0.047 0.000 1.051 52 S CA 0.419 58.678 58.200 0.098 0.000 1.124 52 S CB 0.156 63.414 63.200 0.095 0.000 1.104 52 S HN 0.768 nan 8.310 nan 0.000 0.623 53 Q N 1.778 121.592 119.800 0.023 0.000 2.303 53 Q HA 0.574 4.915 4.340 0.001 0.000 0.257 53 Q C -0.709 175.259 176.000 -0.054 0.000 0.941 53 Q CA -0.255 55.544 55.803 -0.006 0.000 0.931 53 Q CB 1.575 30.319 28.738 0.010 0.000 1.215 53 Q HN 0.170 nan 8.270 nan 0.000 0.437 54 S N 2.269 117.946 115.700 -0.037 0.000 2.617 54 S HA 0.359 4.830 4.470 0.001 0.000 0.269 54 S C 0.107 174.666 174.600 -0.068 0.000 1.292 54 S CA -0.615 57.553 58.200 -0.053 0.000 1.010 54 S CB 0.479 63.669 63.200 -0.016 0.000 0.944 54 S HN 0.389 nan 8.310 nan 0.000 0.536 55 I N 2.374 122.889 120.570 -0.091 0.000 2.440 55 I HA 0.209 4.380 4.170 0.001 0.000 0.294 55 I C 0.956 177.042 176.117 -0.051 0.000 0.995 55 I CA -0.285 60.963 61.300 -0.086 0.000 1.306 55 I CB 1.175 39.104 38.000 -0.119 0.000 1.407 55 I HN 0.551 nan 8.210 nan 0.000 0.501 56 S N 3.748 119.427 115.700 -0.035 0.000 2.596 56 S HA 0.275 4.746 4.470 0.001 0.000 0.298 56 S C 1.101 175.689 174.600 -0.020 0.000 1.255 56 S CA 0.832 59.020 58.200 -0.020 0.000 1.083 56 S CB -0.290 62.903 63.200 -0.013 0.000 0.837 56 S HN 1.116 nan 8.310 nan 0.000 0.499 57 G N 3.453 112.247 108.800 -0.010 0.000 2.194 57 G HA2 -0.228 3.733 3.960 0.001 0.000 0.236 57 G HA3 -0.228 3.733 3.960 0.001 0.000 0.236 57 G C 0.117 175.014 174.900 -0.004 0.000 0.987 57 G CA 0.054 45.151 45.100 -0.005 0.000 0.635 57 G HN 1.356 nan 8.290 nan 0.000 0.520 58 I N -0.328 120.233 120.570 -0.016 0.000 2.488 58 I HA 0.788 4.959 4.170 0.001 0.000 0.299 58 I C -2.039 174.127 176.117 0.081 0.000 0.984 58 I CA -2.709 58.587 61.300 -0.007 0.000 1.250 58 I CB 0.989 38.915 38.000 -0.123 0.000 1.389 58 I HN -0.123 nan 8.210 nan 0.000 0.488 59 P HA 0.059 nan 4.420 nan 0.000 0.265 59 P C 0.593 177.999 177.300 0.178 0.000 1.187 59 P CA -0.022 63.185 63.100 0.180 0.000 0.766 59 P CB 0.680 32.518 31.700 0.229 0.000 0.820 60 S N 3.073 118.820 115.700 0.079 0.000 2.465 60 S HA -0.239 4.232 4.470 0.001 0.000 0.241 60 S C 1.495 176.100 174.600 0.008 0.000 1.000 60 S CA 0.944 59.169 58.200 0.042 0.000 0.964 60 S CB -0.743 62.464 63.200 0.011 0.000 0.763 60 S HN 0.590 nan 8.310 nan 0.000 0.512 61 R N 0.166 120.643 120.500 -0.039 0.000 2.237 61 R HA 0.102 4.443 4.340 0.001 0.000 0.219 61 R C -0.321 175.802 176.300 -0.295 0.000 1.080 61 R CA 0.468 56.456 56.100 -0.188 0.000 0.995 61 R CB -0.628 29.503 30.300 -0.282 0.000 0.875 61 R HN 0.401 nan 8.270 nan 0.000 0.462 62 F N 1.957 121.860 119.950 -0.078 0.000 2.404 62 F HA 0.309 4.837 4.527 0.002 0.000 0.345 62 F C 0.551 176.284 175.800 -0.113 0.000 1.110 62 F CA -0.221 57.711 58.000 -0.113 0.000 1.130 62 F CB 1.584 40.528 39.000 -0.093 0.000 1.129 62 F HN 0.107 nan 8.300 nan 0.000 0.500 63 S N 1.343 117.051 115.700 0.014 0.000 2.607 63 S HA 0.941 5.412 4.470 0.001 0.000 0.273 63 S C -0.742 173.812 174.600 -0.078 0.000 1.148 63 S CA -0.742 57.446 58.200 -0.019 0.000 0.833 63 S CB 1.740 64.923 63.200 -0.028 0.000 1.130 63 S HN 0.927 nan 8.310 nan 0.000 0.470 64 G N 0.082 108.861 108.800 -0.035 0.000 2.605 64 G HA2 0.791 4.752 3.960 0.001 0.000 0.296 64 G HA3 0.791 4.752 3.960 0.001 0.000 0.296 64 G C -0.907 174.032 174.900 0.065 0.000 1.304 64 G CA -0.474 44.617 45.100 -0.014 0.000 0.941 64 G HN 1.672 nan 8.290 nan 0.000 0.475 65 S N -1.610 114.162 115.700 0.120 0.000 2.596 65 S HA 0.959 5.429 4.470 0.001 0.000 0.270 65 S C -0.215 174.486 174.600 0.170 0.000 1.155 65 S CA -0.165 58.106 58.200 0.118 0.000 0.827 65 S CB 1.774 65.001 63.200 0.045 0.000 1.130 65 S HN 2.608 nan 8.310 nan 0.000 0.467 66 G N -0.078 108.774 108.800 0.086 0.000 2.334 66 G HA2 0.486 4.447 3.960 0.001 0.000 0.566 66 G HA3 0.486 4.447 3.960 0.001 0.000 0.566 66 G C -0.758 174.042 174.900 -0.167 0.000 1.413 66 G CA 0.048 45.078 45.100 -0.116 0.000 0.993 66 G HN 2.271 nan 8.290 nan 0.000 0.642 67 S N -0.805 114.614 115.700 -0.468 0.000 2.587 67 S HA 0.954 5.424 4.470 0.001 0.000 0.269 67 S C 1.007 175.411 174.600 -0.326 0.000 1.154 67 S CA 0.798 58.867 58.200 -0.218 0.000 0.824 67 S CB 1.283 64.478 63.200 -0.009 0.000 1.118 67 S HN 3.098 nan 8.310 nan 0.000 0.462 68 G N 1.742 110.534 108.800 -0.013 0.000 2.950 68 G HA2 -0.341 3.620 3.960 0.001 0.000 0.299 68 G HA3 -0.341 3.620 3.960 0.001 0.000 0.299 68 G C 0.914 175.854 174.900 0.066 0.000 1.310 68 G CA 1.521 46.634 45.100 0.022 0.000 0.994 68 G HN 2.290 nan 8.290 nan 0.000 0.575 69 T N -2.563 111.935 114.554 -0.093 0.000 2.975 69 T HA 0.411 4.762 4.350 0.001 0.000 0.261 69 T C 0.144 174.814 174.700 -0.051 0.000 0.984 69 T CA 1.041 63.174 62.100 0.055 0.000 0.911 69 T CB 0.762 69.660 68.868 0.050 0.000 1.127 69 T HN 0.498 nan 8.240 nan 0.000 0.514 70 D N 0.699 120.837 120.400 -0.436 0.000 2.502 70 D HA 0.561 5.202 4.640 0.001 0.000 0.249 70 D C -1.559 174.401 176.300 -0.567 0.000 1.092 70 D CA -0.266 53.562 54.000 -0.287 0.000 0.839 70 D CB 1.834 42.551 40.800 -0.138 0.000 1.264 70 D HN 0.208 nan 8.370 nan 0.000 0.511 71 F N 0.322 120.362 119.950 0.151 0.000 2.591 71 F HA 0.356 4.884 4.527 0.001 0.000 0.309 71 F C 0.456 176.460 175.800 0.340 0.000 1.098 71 F CA -0.763 57.383 58.000 0.243 0.000 0.937 71 F CB 2.428 41.586 39.000 0.263 0.000 1.250 71 F HN 0.032 nan 8.300 nan 0.000 0.447 72 T N 1.312 116.114 114.554 0.413 0.000 2.912 72 T HA 0.699 5.050 4.350 0.001 0.000 0.299 72 T C -1.852 172.785 174.700 -0.104 0.000 1.052 72 T CA -0.734 61.487 62.100 0.202 0.000 0.996 72 T CB 1.648 70.554 68.868 0.063 0.000 1.070 72 T HN 0.583 nan 8.240 nan 0.000 0.465 73 L N 3.046 123.924 121.223 -0.574 0.000 2.282 73 L HA 0.755 5.096 4.340 0.001 0.000 0.288 73 L C -0.433 176.171 176.870 -0.444 0.000 1.033 73 L CA 0.140 54.464 54.840 -0.860 0.000 0.807 73 L CB 1.549 42.653 42.059 -1.592 0.000 1.209 73 L HN 0.855 nan 8.230 nan 0.000 0.423 74 S N 6.055 121.570 115.700 -0.308 0.000 2.472 74 S HA 0.683 5.154 4.470 0.001 0.000 0.303 74 S C -0.438 173.998 174.600 -0.274 0.000 1.099 74 S CA -0.452 57.603 58.200 -0.243 0.000 1.077 74 S CB 1.229 64.329 63.200 -0.166 0.000 1.031 74 S HN 0.508 nan 8.310 nan 0.000 0.487 75 I N 2.800 123.172 120.570 -0.330 0.000 2.390 75 I HA 0.297 4.467 4.170 0.001 0.000 0.283 75 I C -0.546 175.382 176.117 -0.316 0.000 1.016 75 I CA -0.600 60.426 61.300 -0.457 0.000 1.151 75 I CB 0.973 38.635 38.000 -0.563 0.000 1.293 75 I HN 0.558 nan 8.210 nan 0.000 0.458 76 N N 4.484 123.020 118.700 -0.274 0.000 2.411 76 N HA 0.152 4.893 4.740 0.001 0.000 0.259 76 N C 0.011 175.410 175.510 -0.184 0.000 1.103 76 N CA -0.096 52.842 53.050 -0.186 0.000 0.954 76 N CB 0.761 39.162 38.487 -0.143 0.000 1.085 76 N HN 0.658 nan 8.380 nan 0.000 0.485 77 S N 1.058 116.668 115.700 -0.150 0.000 3.734 77 S HA -0.153 4.318 4.470 0.001 0.000 0.531 77 S C 0.057 174.565 174.600 -0.154 0.000 0.757 77 S CA -0.166 57.958 58.200 -0.126 0.000 1.388 77 S CB -1.360 61.779 63.200 -0.101 0.000 0.878 77 S HN 0.564 nan 8.310 nan 0.000 0.735 78 V N 1.755 121.578 119.914 -0.151 0.000 2.999 78 V HA 0.630 4.750 4.120 0.001 0.000 0.307 78 V C 0.630 176.674 176.094 -0.083 0.000 1.084 78 V CA -0.044 62.169 62.300 -0.146 0.000 1.155 78 V CB 1.073 32.827 31.823 -0.114 0.000 0.975 78 V HN 0.668 nan 8.190 nan 0.000 0.490 79 E N 2.324 122.491 120.200 -0.056 0.000 2.264 79 E HA 0.345 4.696 4.350 0.001 0.000 0.260 79 E C 0.739 177.350 176.600 0.018 0.000 0.961 79 E CA -0.521 55.871 56.400 -0.014 0.000 0.834 79 E CB 1.935 31.636 29.700 0.001 0.000 1.230 79 E HN 0.803 nan 8.360 nan 0.000 0.412 80 T N 0.968 115.536 114.554 0.023 0.000 2.915 80 T HA -0.132 4.219 4.350 0.001 0.000 0.269 80 T C 1.298 176.032 174.700 0.056 0.000 1.071 80 T CA 1.426 63.547 62.100 0.035 0.000 1.132 80 T CB 0.002 68.886 68.868 0.027 0.000 0.878 80 T HN 0.485 nan 8.240 nan 0.000 0.479 81 E N 0.589 120.827 120.200 0.063 0.000 2.511 81 E HA -0.048 4.303 4.350 0.001 0.000 0.196 81 E C 0.724 177.400 176.600 0.126 0.000 1.066 81 E CA 0.556 57.005 56.400 0.082 0.000 0.871 81 E CB -0.008 29.737 29.700 0.076 0.000 0.863 81 E HN 0.246 nan 8.360 nan 0.000 0.520 82 D N 0.849 121.336 120.400 0.146 0.000 2.340 82 D HA 0.057 4.698 4.640 0.001 0.000 0.220 82 D C 0.237 176.695 176.300 0.263 0.000 1.039 82 D CA 0.033 54.184 54.000 0.251 0.000 0.866 82 D CB 0.116 41.034 40.800 0.196 0.000 0.913 82 D HN 0.245 nan 8.370 nan 0.000 0.523 83 L N 1.005 122.325 121.223 0.161 0.000 2.597 83 L HA 0.290 4.631 4.340 0.001 0.000 0.271 83 L C -0.146 176.793 176.870 0.115 0.000 1.157 83 L CA 0.070 54.995 54.840 0.141 0.000 0.928 83 L CB -0.165 41.947 42.059 0.089 0.000 1.216 83 L HN -0.022 nan 8.230 nan 0.000 0.481 84 A N 4.151 127.051 122.820 0.134 0.000 2.515 84 A HA 0.536 4.857 4.320 0.001 0.000 0.292 84 A C -1.277 176.310 177.584 0.005 0.000 1.065 84 A CA -0.040 51.985 52.037 -0.020 0.000 0.641 84 A CB 1.021 19.872 19.000 -0.249 0.000 1.306 84 A HN 0.710 nan 8.150 nan 0.000 0.441 85 V N -0.457 119.414 119.914 -0.071 0.000 2.532 85 V HA 0.873 4.993 4.120 0.001 0.000 0.295 85 V C -1.430 174.603 176.094 -0.102 0.000 1.041 85 V CA -0.495 61.834 62.300 0.048 0.000 0.926 85 V CB 1.111 33.017 31.823 0.138 0.000 0.992 85 V HN 0.854 nan 8.190 nan 0.000 0.457 86 Y N 6.147 126.604 120.300 0.262 0.000 2.409 86 Y HA 0.799 5.349 4.550 0.001 0.000 0.343 86 Y C -0.207 175.955 175.900 0.436 0.000 0.973 86 Y CA -0.765 57.490 58.100 0.259 0.000 1.064 86 Y CB 2.031 40.630 38.460 0.231 0.000 1.207 86 Y HN 0.858 nan 8.280 nan 0.000 0.452 87 F N 0.380 120.611 119.950 0.469 0.000 2.613 87 F HA 0.803 5.330 4.527 0.001 0.000 0.310 87 F C -0.755 175.194 175.800 0.249 0.000 1.085 87 F CA -1.816 56.387 58.000 0.340 0.000 0.945 87 F CB 0.341 39.473 39.000 0.221 0.000 1.298 87 F HN 0.562 nan 8.300 nan 0.000 0.455 88 c N 1.077 119.704 118.600 0.045 0.000 2.325 88 c HA 0.886 5.457 4.570 0.001 0.000 0.370 88 c C -0.567 173.453 174.090 -0.117 0.000 1.217 88 c CA -0.551 55.495 56.329 -0.472 0.000 2.254 88 c CB 1.329 43.166 42.510 -1.122 0.000 2.282 88 c HN 1.143 nan 8.230 nan 0.000 0.564 89 Q N 0.924 120.536 119.800 -0.313 0.000 2.295 89 Q HA 0.472 4.813 4.340 0.001 0.000 0.268 89 Q C -1.531 174.145 176.000 -0.540 0.000 1.010 89 Q CA -0.151 55.353 55.803 -0.499 0.000 0.856 89 Q CB 1.830 30.334 28.738 -0.389 0.000 1.349 89 Q HN 0.918 nan 8.270 nan 0.000 0.412 90 Q N 1.121 120.596 119.800 -0.543 0.000 2.241 90 Q HA 0.509 4.850 4.340 0.001 0.000 0.254 90 Q C -0.303 175.384 176.000 -0.521 0.000 0.917 90 Q CA -0.616 54.917 55.803 -0.449 0.000 0.919 90 Q CB 1.835 30.404 28.738 -0.283 0.000 1.237 90 Q HN 0.474 nan 8.270 nan 0.000 0.434 91 V N -0.879 118.679 119.914 -0.594 0.000 2.915 91 V HA 0.328 4.449 4.120 0.001 0.000 0.364 91 V C 0.727 176.662 176.094 -0.265 0.000 1.354 91 V CA 0.281 62.061 62.300 -0.867 0.000 1.213 91 V CB 0.273 31.367 31.823 -1.215 0.000 1.268 91 V HN 0.826 nan 8.190 nan 0.000 0.557 92 S N 0.487 116.168 115.700 -0.033 0.000 2.470 92 S HA 0.242 4.713 4.470 0.001 0.000 0.222 92 S C 0.588 175.302 174.600 0.190 0.000 1.024 92 S CA 0.709 58.954 58.200 0.076 0.000 0.931 92 S CB 0.058 63.280 63.200 0.036 0.000 0.791 92 S HN 0.845 nan 8.310 nan 0.000 0.513 93 E N -0.688 119.684 120.200 0.287 0.000 2.481 93 E HA 0.167 4.517 4.350 0.001 0.000 0.301 93 E C -2.083 174.574 176.600 0.096 0.000 0.948 93 E CA -0.597 55.915 56.400 0.185 0.000 0.804 93 E CB 0.770 30.521 29.700 0.085 0.000 1.265 93 E HN 0.366 nan 8.360 nan 0.000 0.406 94 W N 6.409 127.568 121.300 -0.234 0.000 2.251 94 W HA 0.399 5.061 4.660 0.003 0.000 0.329 94 W C -1.946 174.426 176.519 -0.245 0.000 1.234 94 W CA -1.403 55.628 57.345 -0.523 0.000 1.228 94 W CB 0.568 29.684 29.460 -0.574 0.000 1.135 94 W HN 0.314 nan 8.180 nan 0.000 0.576 95 P HA 0.016 nan 4.420 nan 0.000 0.268 95 P C -0.928 175.933 177.300 -0.731 0.000 1.204 95 P CA 0.145 62.200 63.100 -1.742 0.000 0.768 95 P CB 0.271 31.158 31.700 -1.354 0.000 0.842 96 F N 1.903 121.588 119.950 -0.441 0.000 2.543 96 F HA 0.206 4.733 4.527 0.000 0.000 0.375 96 F C 1.584 177.202 175.800 -0.304 0.000 1.075 96 F CA 0.001 57.822 58.000 -0.300 0.000 1.225 96 F CB -0.260 38.620 39.000 -0.201 0.000 1.099 96 F HN 0.241 nan 8.300 nan 0.000 0.561 97 T N 0.560 114.981 114.554 -0.222 0.000 2.908 97 T HA 0.812 5.162 4.350 0.001 0.000 0.290 97 T C -0.898 173.537 174.700 -0.442 0.000 1.034 97 T CA -0.795 61.203 62.100 -0.169 0.000 1.010 97 T CB 1.674 70.479 68.868 -0.104 0.000 1.068 97 T HN 0.136 nan 8.240 nan 0.000 0.481 98 F N -0.117 119.782 119.950 -0.085 0.000 2.579 98 F HA 0.734 5.261 4.527 0.001 0.000 0.324 98 F C 1.076 176.840 175.800 -0.060 0.000 1.058 98 F CA -0.808 57.151 58.000 -0.068 0.000 0.944 98 F CB 1.666 40.580 39.000 -0.144 0.000 1.245 98 F HN 1.013 nan 8.300 nan 0.000 0.477 99 G N -0.184 108.706 108.800 0.150 0.000 2.616 99 G HA2 0.399 4.360 3.960 0.001 0.000 0.268 99 G HA3 0.399 4.360 3.960 0.001 0.000 0.268 99 G C 0.879 175.844 174.900 0.109 0.000 1.213 99 G CA -0.240 44.924 45.100 0.106 0.000 0.926 99 G HN 0.944 nan 8.290 nan 0.000 0.523 100 G N -1.550 107.303 108.800 0.088 0.000 2.920 100 G HA2 0.493 4.454 3.960 0.001 0.000 0.208 100 G HA3 0.493 4.454 3.960 0.001 0.000 0.208 100 G C 0.917 175.867 174.900 0.083 0.000 1.159 100 G CA 0.895 46.027 45.100 0.053 0.000 0.784 100 G HN 1.931 nan 8.290 nan 0.000 0.535 101 G N -1.576 107.333 108.800 0.181 0.000 2.712 101 G HA2 0.163 4.124 3.960 0.001 0.000 0.686 101 G HA3 0.163 4.124 3.960 0.001 0.000 0.686 101 G C -0.622 174.415 174.900 0.229 0.000 1.181 101 G CA -0.393 44.853 45.100 0.243 0.000 0.762 101 G HN 0.602 nan 8.290 nan 0.000 0.641 102 T N 2.172 116.900 114.554 0.289 0.000 2.881 102 T HA 0.525 4.876 4.350 0.001 0.000 0.291 102 T C 0.032 174.887 174.700 0.258 0.000 0.990 102 T CA -0.665 61.584 62.100 0.248 0.000 0.976 102 T CB 1.494 70.523 68.868 0.268 0.000 0.970 102 T HN 0.589 nan 8.240 nan 0.000 0.438 103 K N 2.806 123.315 120.400 0.181 0.000 2.349 103 K HA 0.330 4.651 4.320 0.001 0.000 0.289 103 K C -0.360 176.339 176.600 0.166 0.000 1.064 103 K CA -0.278 56.108 56.287 0.164 0.000 0.947 103 K CB 0.349 32.912 32.500 0.106 0.000 1.007 103 K HN 0.494 nan 8.250 nan 0.000 0.478 104 L N 5.031 126.387 121.223 0.223 0.000 2.278 104 L HA 0.189 4.530 4.340 0.001 0.000 0.287 104 L C -0.256 176.693 176.870 0.132 0.000 1.072 104 L CA -0.271 54.673 54.840 0.174 0.000 0.819 104 L CB 0.355 42.566 42.059 0.254 0.000 1.176 104 L HN 0.687 nan 8.230 nan 0.000 0.435 105 E N 6.641 126.892 120.200 0.084 0.000 2.166 105 E HA 0.327 4.677 4.350 0.001 0.000 0.275 105 E C -0.787 175.842 176.600 0.048 0.000 0.941 105 E CA -0.850 55.590 56.400 0.065 0.000 0.784 105 E CB 2.520 32.251 29.700 0.051 0.000 1.115 105 E HN 0.405 nan 8.360 nan 0.000 0.399 106 I N 3.796 124.395 120.570 0.047 0.000 2.287 106 I HA 0.105 4.276 4.170 0.001 0.000 0.290 106 I C 0.885 177.016 176.117 0.024 0.000 1.069 106 I CA -0.491 60.828 61.300 0.031 0.000 1.237 106 I CB 0.002 38.023 38.000 0.034 0.000 1.418 106 I HN 0.454 nan 8.210 nan 0.000 0.481 107 K N 0.000 120.411 120.400 0.018 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.296 56.287 0.015 0.000 0.838 107 K CB 0.000 32.507 32.500 0.012 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543